<div class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; COLOR: navy; FONT-FAMILY: Arial">Besides to the last reply:<?xml:namespace prefix = o ns = "urn:schemas-microsoft-com:office:office" /><o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; COLOR: navy; FONT-FAMILY: Arial">The density of states (DOS’s) of an orbital for an atom decomposes to its partial DOS’s based on the point group of the atom. The atoms in the solids can be nonequivalent due to either their space wave functions, or their spinors. In the former case the point groups of the nonequivalent atoms are different resulting to various decompositions of partial DOS’s, which is not the case for the later being nonequivalent due to the spinors. If they are nonequivalent due to their magnetic structures having similar space symmetries, you can use the 3p DOS’s (and its partials) of an atom. If they are nonequivalent due to their space
locations, then one would plot the 3p DOS’s (and its partials) of all the nonequivalent atoms individually. If you insist to plot the total 3p DOS’s of the 10 Si, you can sum over all the Si atoms . However, this can be the case for plotting partial 3p DOS’s provided that they have similar point groups, else summation over all atoms with different point groups seems to be meaningless.<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; COLOR: navy; FONT-FAMILY: Arial">Your,<o:p></o:p></SPAN></div> <div class=MsoNormal style="MARGIN: 0in 0in 0pt"><SPAN style="FONT-SIZE: 10pt; COLOR: navy; FONT-FAMILY: Arial">S. Jalali<o:p></o:p></SPAN></div><BR><BR><B><I>John Appleton <banger_deep@yahoo.com></I></B> wrote: <BLOCKQUOTE class=replbq style="PADDING-LEFT: 5px; MARGIN-LEFT: 5px; BORDER-LEFT: #1010ff 2px solid"> <DIV>Dear WIEN users,</DIV> <DIV> </DIV> <DIV>I have a system with 10 inequivalent Si atoms. I have
computed the 3p partial density of states for each atom (case.int) using tetra. The output was written to case.dos1ev. How do I compute the density of states of all 3p electrons using the density of 3p states of the individual atoms? Do I just sum the 3p DOS over all atoms for a given energy? Suggestions would be much appreciated.</DIV> <DIV> </DIV> <DIV>Thanks</DIV> <DIV> </DIV>_______________________________________________<BR>Wien mailing list<BR>Wien@zeus.theochem.tuwien.ac.at<BR>http://zeus.theochem.tuwien.ac.at/mailman/listinfo/wien<BR></BLOCKQUOTE><BR><BR><BR>Sincerely yours,<br>S. Jalali.<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<br>Saeid Jalali Asadabadi,<br>Department of Physics, Faculty of Science,<br>University of Isfahan (UI), Hezar Gerib Avenue,<br>81744 Isfahan, Iran.<br>Phones:<br>Dep. of Phys. :+98-0311-793 2435<br>Office :+98-0311-793 2430<br>Fax No. :+98-0311-793 2409<br>E-mail
:s_jalali_a@yahoo.com<br>www :http://www.ui.ac.ir<br>/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/_/<p>
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